Curcumin II (Predicted)

Basic Info

FADB-China IDP2333
Molecular NameCurcumin II
Basis for prediction -
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8066
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9259
2D StructureNo image
SMILESCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.6222
Human Intestinal AbsorptionHIA+0.9642
Caco-2 PermeabilityCaco2+0.6494
P-glycoprotein SubstrateSubstrate0.5453
P-glycoprotein InhibitorInhibitor0.5230
Inhibitor0.6534
Renal Organic Cation TransporterNon-inhibitor0.8553
Distribution
Subcellular localizationMitochondria0.8228
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7286
CYP450 2D6 SubstrateNon-substrate0.8878
CYP450 3A4 SubstrateNon-substrate0.5927
CYP450 1A2 InhibitorInhibitor0.8959
CYP450 2C9 InhibitorInhibitor0.7864
CYP450 2D6 InhibitorNon-inhibitor0.5346
CYP450 2C19 InhibitorInhibitor0.8365
CYP450 3A4 InhibitorNon-inhibitor0.6654
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5691
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9266
Non-inhibitor0.9131
AMES ToxicityNon AMES toxic0.7747
CarcinogensNon-carcinogens0.8866
Fish ToxicityHigh FHMT0.9841
Tetrahymena Pyriformis ToxicityHigh TPT0.9993
Honey Bee ToxicityHigh HBT0.6522
BiodegradationNot ready biodegradable0.9000
Acute Oral ToxicityIII0.6250
Carcinogenicity (Three-class)Non-required0.6580

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0861LogS
Caco-2 Permeability0.4995LogPapp, cm/s
Rat Acute Toxicity2.2792LD50, mol/kg
Fish Toxicity-0.6290pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.0725pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link